Showing structure for FDB012014 ((±)-Dihydro-5-methyl-2(3H)-furanone)

7921
  -OEChem-09042105423D

15 15  0     1  0  0  0  0  0999 V2000
    0.0872    0.9129    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.4910   -0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.2112    0.4652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7766   -1.2481    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -1.2077   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    0.7099   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.1309   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.4035    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -1.8796   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -1.6463    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.2311   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -2.0140   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.7816   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.5862   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.1812   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7921

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00001EF100000001

> <PUBCHEM_MMFF94_ENERGY>
4.1304

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13372255112822287523
16714656 1 18264779933035432582
20096714 4 18409168779236938362
21040471 1 18409727344028756985
24536 1 18271534091252084330
29004967 10 10663805395365112734
5943 1 13324617100917247659

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.28
1.26
0.78
0.21
0.37
0.03
-0.72
0.41
-0.05
0
-0.18
-0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.043

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI